目的 采用網(wǎng)絡(luò)藥理學(xué)和分子對接研究痰熱清注射液治療新型冠狀病毒肺炎（COVID-19）的潛在作用機(jī)制，為臨床治療提供理論依據(jù)。方法 通過文獻(xiàn)檢索，并結(jié)合TCMSP和BATMAN-TCM數(shù)據(jù)庫篩選痰熱清注射液的化學(xué)成分及其對應(yīng)的作用靶點。在Genecards數(shù)據(jù)庫中以“coronavirus”為關(guān)鍵詞搜索冠狀病毒相關(guān)靶點，與痰熱清注射液靶點映射篩選出共同靶點作為研究靶點，采用Cytoscape 3.2.1軟件構(gòu)建活性成分-靶點網(wǎng)絡(luò)圖。將共同靶點導(dǎo)入STRING數(shù)據(jù)庫中構(gòu)建蛋白質(zhì)-蛋白質(zhì)相互作用網(wǎng)絡(luò)圖。結(jié)合上述2個網(wǎng)絡(luò)圖篩選出痰熱清注射液的核心靶點。通過Cytoscape 3.2.1的插件“ClueGO 2.5.5”進(jìn)行GO生物學(xué)過程和KEGG信號通路富集分析。結(jié)果 篩選得到痰熱清注射液54個類藥性良好的活性成分，對應(yīng)靶點287個。其中共同靶點54個，關(guān)鍵靶點34個。GO富集分析得出與痰熱清注射液治療作用有關(guān)的生物過程29個。KEGG富集分析得到與痰熱清注射液治療作用相關(guān)的信號通路70條。分子對接結(jié)果顯示山柰酚、槲皮素、黃芩素、木犀草素和漢黃芩素與新型冠狀病毒（SARS-CoV-2）3CL水解酶具有較好的親和力。結(jié)論 痰熱清注射液的核心化合物可通過與SARS-CoV-2 3CL水解酶結(jié)合發(fā)揮抗病毒作用，其分子機(jī)制揭示中藥多組分、多靶點和多通路的特點，為進(jìn)一步闡明痰熱清注射液治療COVID-19的作用機(jī)制提供重要的科學(xué)依據(jù)。

Objective To study the mechanism of Tanreqing Injection (TRQI) on treatment of coronavirus disease 2019 (COVID-19) through network pharmacology and molecular docking, so as to provide theoretical basis for clinical treatment. Methods The active compounds of TRQI were searched by literature, BATMAN-TCM, and TCMSP database. The potential targets of TRQI active compounds were searched by TCMSP. In Genecards database, "coronavirus" was used as the key word to search for coronavirus targets and the common targets were selected by mapping with TRQI. The network between the active compounds and common targets was established by Cytoscape 3.2.1. The common targets were imported into a STRING database for protein-protein interaction analysis, and the target protein interaction network diagram (PPI) was constructed. The key antiviral targets of TRQI were screened by combining two networks. "GlueGO 2.5.5" plug-in unit in Cytoscape 3.2.1 was used to perform GO biological process and KEGG pathway enrichment analysis. Results A total of 54 components of TRQI were obtained and corresponding to 287 targets. Among them, there were 54 common targets and 34 key targets. GO analysis obtained 29 biological processes related to the treatment effect of TRQI, and KEGG analysis obtained 70 pathways. The results of molecular docking showed that kaempferol, quercetin, baicalein luteolin, and wogonin had good affinity with SARS-CoV-2 3CL hydrolase. Conclusion The active compounds in TRQI may act as an antiviral agent by binding SARS-CoV-2 3CL hydrolase and regulating multiple signaling pathways. The molecular mechanism of TRQI in the treatment of COVID-19 indicated the synergistic features of multi-component, multi-target, and multi-pathway of traditional Chinese medicine, which provided an important scientific basis for further elucidating the mechanism of TRQI in the treatment of COVID-19.

R285.5

廣東省中醫(yī)藥科學(xué)技術(shù)研究項目（20191202）